The determination of surface tension of curved interfaces is a topic that raised many controversies during the last century. Explicit liquid-vapor interface modelling (ELVI) was unable up to now to reproduce interfacial behaviors in drops due to ambiguities in the mechanical definition of the surface tension. In this work, we propose a thermodynamic approach based on the location of surface of tension and its use in the Laplace equation to extract the surface tension of spherical interfaces from ELVI modelling.
REFERENCES
1.
S.
Senapati
and M. L.
Berkowitz
, Phys. Rev. Lett.
87
, 176101
(2001
).2.
A.
Ghoufi
, F.
Goujon
, V.
Lachet
, and P.
Malfreyt
, J. Chem. Phys.
128
, 154716
(2008
).3.
J. S.
Rowlinson
and B.
Widom
, Molecular Theory of Capillarity
(Clarendon Press
, Oxford
, 1982
).4.
P.
Schofield
and J. R.
Henderson
, Proc. R. Soc. London, Ser. A
379
, 231
(1982
).5.
E. M.
Blokhuis
and D.
Bedeaux
, J. Chem. Phys.
97
, 3576
(1992
).6.
J. G.
Sampayo
, A.
Malijevský
, E. A.
Müller
, E.
de Miguel
, and G.
Jackson
, J. Chem. Phys.
132
, 141101
(2010
).7.
A.
Malijevsky
and G.
Jackson
, J. Phys.: Condens. Matter
24
, 464121
(2012
).8.
J. G.
Kirkwood
and F. P.
Buff
, J. Chem. Phys.
17
, 338
(1949
).9.
A.
Harasima
, Adv. Chem. Phys.
1
, 203
(1958
).10.
Y.-A.
Lei
, T.
Bykov
, S.
Yoo
, and X.
Zeng
, J. Am. Chem. Soc.
127
, 15346
(2005
).11.
A.
Troster
, M.
Oettel
, B.
Block
, P.
Virnau
, and K.
Binder
, J. Chem. Phys.
136
, 064709
(2012
).12.
J.
Gibbs
, The Collected Works of J. Willard Gibbs
(Yale University Press
, New Haven
, 1948
).13.
14.
15.
A.
Ghoufi
and P.
Malfreyt
, Mol. Phys.
104
, 2929
(2006
).16.
A.
Ghoufi
, C.
Bonal
, J. P.
Morel
, N.
Morel-Desrosiers
, and P.
Malfreyt
, J. Phys. Chem. B
108
, 11744
(2004
).17.
A.
Ghoufi
and P.
Malfreyt
, J. Chem. Phys.
136
, 024104
(2012
).18.
S. M.
Thompson
and K. E.
Gubbins
, J. Chem. Phys.
81
, 530
(1984
).19.
V.
Zakharov
, E.
Brodskaya
, and A.
Laaksonen
, J. Chem. Phys.
107
, 10675
(1997
).20.
W.
Jorgensen
and J.
Madura
, Mol. Phys.
56
, 1381
(1985
).21.
M.
Martin
and J.
Siepmann
, J. Phys. Chem. B
102
, 2569
(1998
).22.
23.
M. P.
Allen
and D. J.
Tildesley
, Computer Simulation of Liquids
(Oxford University Press
, 1987
).24.
T. R.
Forester
and W.
Smith
, DLPOLY, CCP5 Program Library, Daresbury Lab., U.K., 1004.25.
B.
Block
, S.
Das
, M.
Oettel
, P.
Virnau
, and K.
Binder
, J. Chem. Phys.
133
, 154702
(2010
).26.
A. E.
van Giessen
and E. M.
Blokhuis
, J. Chem. Phys.
131
, 164705
(2009
).27.
E. M.
Blokhuis
and A. E.
van Giessen
, J. Phys.: Condens. Matter
25
, 225003
(2013
).28.
A.
Ghoufi
and P.
Malfreyt
, Mol. Simul.
39
, 603
(2013
).© 2014 AIP Publishing LLC.
2014
AIP Publishing LLC
You do not currently have access to this content.